N-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-3-[methylsulfonyl-[2-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]propanamide

C37H39F6N5O6S — CID 59717944

IUPACN-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-3-[methylsulfonyl-[2-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]propanamide
SMILESCOc1cc(C(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)ccc1NC(=O)CCN(CCNc1cc(C(F)(F)F)nc2ccc(C)cc12)S(C)(=O)=O
InChIInChI=1S/C37H39F6N5O6S/c1-23-7-9-28-27(19-23)30(22-32(45-28)37(41,42)43)44-14-18-48(55(3,52)53)15-11-33(49)46-29-10-8-24(20-31(29)54-2)34(50)47-16-12-35(51,13-17-47)25-5-4-6-26(21-25)36(38,39)40/h4-10,19-22,51H,11-18H2,1-3H3,(H,44,45)(H,46,49)
InChIKeyNHVIFOBCAVLVQD-UHFFFAOYSA-N
MW795.80 g/mol
LogP6.42
Rot. Bonds12

About N-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-3-[methylsulfonyl-[2-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]propanamide

N-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-3-[methylsulfonyl-[2-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]propanamide (PubChem CID 59717944) has the molecular formula C37H39F6N5O6S and a molecular weight of 795.80 g/mol. Its IUPAC name is N-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-3-[methylsulfonyl-[2-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]propanamide.

Molecular Properties

Compound NameN-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-3-[methylsulfonyl-[2-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]propanamide
PubChem CID59717944
Molecular FormulaC37H39F6N5O6S
Molecular Weight795.80 g/mol
Exact Mass795.25
IUPAC NameN-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-3-[methylsulfonyl-[2-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]propanamide
SMILESCOc1cc(C(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)ccc1NC(=O)CCN(CCNc1cc(C(F)(F)F)nc2ccc(C)cc12)S(C)(=O)=O
InChIInChI=1S/C37H39F6N5O6S/c1-23-7-9-28-27(19-23)30(22-32(45-28)37(41,42)43)44-14-18-48(55(3,52)53)15-11-33(49)46-29-10-8-24(20-31(29)54-2)34(50)47-16-12-35(51,13-17-47)25-5-4-6-26(21-25)36(38,39)40/h4-10,19-22,51H,11-18H2,1-3H3,(H,44,45)(H,46,49)
InChIKeyNHVIFOBCAVLVQD-UHFFFAOYSA-N
XLogP6.42
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.80
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-3-[methylsulfonyl-[2-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]propanamide?
The IUPAC name of N-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-3-[methylsulfonyl-[2-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]propanamide (CID 59717944) is N-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-3-[methylsulfonyl-[2-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]propanamide.
What is the SMILES notation for N-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-3-[methylsulfonyl-[2-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]propanamide?
The canonical SMILES for N-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-3-[methylsulfonyl-[2-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]propanamide is COc1cc(C(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)ccc1NC(=O)CCN(CCNc1cc(C(F)(F)F)nc2ccc(C)cc12)S(C)(=O)=O.
What is the InChIKey of N-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-3-[methylsulfonyl-[2-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]propanamide?
The InChIKey is NHVIFOBCAVLVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F6N5O6S/c1-23-7-9-28-27(19-23)30(22-32(45-28)37(41,42)43)44-14-18-48(55(3,52)53)15-11-33(49)46-29-10-8-24(20-31(29)54-2)34(50)47-16-12-35(51,13-17-47)25-5-4-6-26(21-25)36(38,39)40/h4-10,19-22,51H,11-18H2,1-3H3,(H,44,45)(H,46,49).
What are the key properties of N-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-3-[methylsulfonyl-[2-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]propanamide?
N-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-3-[methylsulfonyl-[2-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]propanamide has a molecular weight of 795.80 g/mol, XLogP of 6.42, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-3-[methylsulfonyl-[2-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]propanamide is sourced from PubChem (CID 59717944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).