N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine

C27H31F9N8 — CID 24954219

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine
SMILESCCC(c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CC[C@H](N(C)C)C1
InChIInChI=1S/C27H31F9N8/c1-5-22(43-7-6-21(15-43)41(2)3)23-17(10-20(12-37-23)27(34,35)36)14-44(24-38-40-42(4)39-24)13-16-8-18(25(28,29)30)11-19(9-16)26(31,32)33/h8-12,21-22H,5-7,13-15H2,1-4H3/t21-,22?/m0/s1
InChIKeyYWYNQLYYVPKYTI-HMTLIYDFSA-N
MW638.58 g/mol
LogP5.96
Rot. Bonds9

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 24954219) has the molecular formula C27H31F9N8 and a molecular weight of 638.58 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine
PubChem CID24954219
Molecular FormulaC27H31F9N8
Molecular Weight638.58 g/mol
Exact Mass638.25
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine
SMILESCCC(c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CC[C@H](N(C)C)C1
InChIInChI=1S/C27H31F9N8/c1-5-22(43-7-6-21(15-43)41(2)3)23-17(10-20(12-37-23)27(34,35)36)14-44(24-38-40-42(4)39-24)13-16-8-18(25(28,29)30)11-19(9-16)26(31,32)33/h8-12,21-22H,5-7,13-15H2,1-4H3/t21-,22?/m0/s1
InChIKeyYWYNQLYYVPKYTI-HMTLIYDFSA-N
XLogP5.96
TPSA66.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.58
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine (CID 24954219) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine is CCC(c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CC[C@H](N(C)C)C1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?
The InChIKey is YWYNQLYYVPKYTI-HMTLIYDFSA-N. The full InChI is InChI=1S/C27H31F9N8/c1-5-22(43-7-6-21(15-43)41(2)3)23-17(10-20(12-37-23)27(34,35)36)14-44(24-38-40-42(4)39-24)13-16-8-18(25(28,29)30)11-19(9-16)26(31,32)33/h8-12,21-22H,5-7,13-15H2,1-4H3/t21-,22?/m0/s1.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 638.58 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 24954219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).