N,N-dimethyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide

C27H36F3N5O — CID 26337819

IUPACN,N-dimethyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCN(C)C(=O)CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H36F3N5O/c1-32(2)26(36)10-9-21-19-33(20-23-7-3-4-12-31-23)13-11-25(21)35-16-14-34(15-17-35)24-8-5-6-22(18-24)27(28,29)30/h3-8,12,18,21,25H,9-11,13-17,19-20H2,1-2H3/t21-,25+/m0/s1
InChIKeyNXYVYWGXIKADFL-SQJMNOBHSA-N
MW503.61 g/mol
LogP3.98
Rot. Bonds7

About N,N-dimethyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide

N,N-dimethyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 26337819) has the molecular formula C27H36F3N5O and a molecular weight of 503.61 g/mol. Its IUPAC name is N,N-dimethyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID26337819
Molecular FormulaC27H36F3N5O
Molecular Weight503.61 g/mol
Exact Mass503.29
IUPAC NameN,N-dimethyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCN(C)C(=O)CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H36F3N5O/c1-32(2)26(36)10-9-21-19-33(20-23-7-3-4-12-31-23)13-11-25(21)35-16-14-34(15-17-35)24-8-5-6-22(18-24)27(28,29)30/h3-8,12,18,21,25H,9-11,13-17,19-20H2,1-2H3/t21-,25+/m0/s1
InChIKeyNXYVYWGXIKADFL-SQJMNOBHSA-N
XLogP3.98
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of N,N-dimethyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide (CID 26337819) is N,N-dimethyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for N,N-dimethyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for N,N-dimethyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide is CN(C)C(=O)CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N,N-dimethyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is NXYVYWGXIKADFL-SQJMNOBHSA-N. The full InChI is InChI=1S/C27H36F3N5O/c1-32(2)26(36)10-9-21-19-33(20-23-7-3-4-12-31-23)13-11-25(21)35-16-14-34(15-17-35)24-8-5-6-22(18-24)27(28,29)30/h3-8,12,18,21,25H,9-11,13-17,19-20H2,1-2H3/t21-,25+/m0/s1.
What are the key properties of N,N-dimethyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide?
N,N-dimethyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 503.61 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 26337819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).