1-[(1R)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxamide

C29H32F9N7O — CID 24757051

IUPAC1-[(1R)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxamide
SMILESCC(C)[C@H](c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCC(C(N)=O)CC1
InChIInChI=1S/C29H32F9N7O/c1-16(2)24(44-8-6-18(7-9-44)25(39)46)23-5-4-20(27(30,31)32)12-19(23)15-45(26-40-42-43(3)41-26)14-17-10-21(28(33,34)35)13-22(11-17)29(36,37)38/h4-5,10-13,16,18,24H,6-9,14-15H2,1-3H3,(H2,39,46)/t24-/m1/s1
InChIKeyNFZACDVVRYKCKJ-XMMPIXPASA-N
MW665.61 g/mol
LogP6.37
Rot. Bonds9

About 1-[(1R)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxamide

1-[(1R)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxamide (PubChem CID 24757051) has the molecular formula C29H32F9N7O and a molecular weight of 665.61 g/mol. Its IUPAC name is 1-[(1R)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(1R)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxamide
PubChem CID24757051
Molecular FormulaC29H32F9N7O
Molecular Weight665.61 g/mol
Exact Mass665.25
IUPAC Name1-[(1R)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxamide
SMILESCC(C)[C@H](c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCC(C(N)=O)CC1
InChIInChI=1S/C29H32F9N7O/c1-16(2)24(44-8-6-18(7-9-44)25(39)46)23-5-4-20(27(30,31)32)12-19(23)15-45(26-40-42-43(3)41-26)14-17-10-21(28(33,34)35)13-22(11-17)29(36,37)38/h4-5,10-13,16,18,24H,6-9,14-15H2,1-3H3,(H2,39,46)/t24-/m1/s1
InChIKeyNFZACDVVRYKCKJ-XMMPIXPASA-N
XLogP6.37
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.61
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(1S)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxylic acid
CID 24756702
N-[3,5-Bis(trifluoromethyl)benzyl]-2-methyl-N-[2-(1-morpholin-4-yl-propyl)-5-(trifluoromethyl)benzyl]-2H-tetrazol-5-amine
CID 23642337
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 24756549
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1R)-1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 24756626
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1S)-1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 24756627
1-[1-[2-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxylic acid
CID 24756628
(1R)-{-1-[2-({[3,5-bis(trifluoromethyl)benzyl](2-methyl-2H-tetrazol-5-yl)amino}methyl)-4-(trifluoromethyl)phenyl]-2-methylpropyl}piperidine-4-carboxylic acid
CID 24756629
1-[1-[2-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxylic acid
CID 24756703
1-[(1R)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxylic acid
CID 24756704
1-[(1S)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxylic acid
CID 24756705
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(3-fluoroazetidin-1-yl)-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 24756785
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1R)-1-(3-fluoroazetidin-1-yl)-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 24756786

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(1R)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxamide (CID 24757051) is 1-[(1R)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(1R)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(1R)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxamide is CC(C)[C@H](c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[(1R)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxamide?
The InChIKey is NFZACDVVRYKCKJ-XMMPIXPASA-N. The full InChI is InChI=1S/C29H32F9N7O/c1-16(2)24(44-8-6-18(7-9-44)25(39)46)23-5-4-20(27(30,31)32)12-19(23)15-45(26-40-42-43(3)41-26)14-17-10-21(28(33,34)35)13-22(11-17)29(36,37)38/h4-5,10-13,16,18,24H,6-9,14-15H2,1-3H3,(H2,39,46)/t24-/m1/s1.
What are the key properties of 1-[(1R)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxamide?
1-[(1R)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxamide has a molecular weight of 665.61 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxamide is sourced from PubChem (CID 24757051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).