(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenyl-N-propan-2-ylpiperidine-1-carboxamide;hydrochloride

C25H31ClF3N7O2 — CID 57395690

IUPAC(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenyl-N-propan-2-ylpiperidine-1-carboxamide;hydrochloride
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)NC(C)C)C[C@H]1c1ccccc1.Cl
InChIInChI=1S/C25H30F3N7O2.ClH/c1-16(2)30-24(36)34-12-11-21(20(15-34)17-7-5-4-6-8-17)29-14-18-13-19(9-10-22(18)37-3)35-23(25(26,27)28)31-32-33-35;/h4-10,13,16,20-21,29H,11-12,14-15H2,1-3H3,(H,30,36);1H/t20-,21-;/m0./s1
InChIKeyTWNYOAUCGVFICN-GUTACTQSSA-N
MW554.02 g/mol
LogP4.18
Rot. Bonds7

About (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenyl-N-propan-2-ylpiperidine-1-carboxamide;hydrochloride

(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenyl-N-propan-2-ylpiperidine-1-carboxamide;hydrochloride (PubChem CID 57395690) has the molecular formula C25H31ClF3N7O2 and a molecular weight of 554.02 g/mol. Its IUPAC name is (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenyl-N-propan-2-ylpiperidine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenyl-N-propan-2-ylpiperidine-1-carboxamide;hydrochloride
PubChem CID57395690
Molecular FormulaC25H31ClF3N7O2
Molecular Weight554.02 g/mol
Exact Mass553.22
IUPAC Name(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenyl-N-propan-2-ylpiperidine-1-carboxamide;hydrochloride
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)NC(C)C)C[C@H]1c1ccccc1.Cl
InChIInChI=1S/C25H30F3N7O2.ClH/c1-16(2)30-24(36)34-12-11-21(20(15-34)17-7-5-4-6-8-17)29-14-18-13-19(9-10-22(18)37-3)35-23(25(26,27)28)31-32-33-35;/h4-10,13,16,20-21,29H,11-12,14-15H2,1-3H3,(H,30,36);1H/t20-,21-;/m0./s1
InChIKeyTWNYOAUCGVFICN-GUTACTQSSA-N
XLogP4.18
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.02
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenyl-N-propan-2-ylpiperidine-1-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenyl-N-propan-2-ylpiperidine-1-carboxamide;hydrochloride (CID 57395690) is (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenyl-N-propan-2-ylpiperidine-1-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenyl-N-propan-2-ylpiperidine-1-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenyl-N-propan-2-ylpiperidine-1-carboxamide;hydrochloride is COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)NC(C)C)C[C@H]1c1ccccc1.Cl.
What is the InChIKey of (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenyl-N-propan-2-ylpiperidine-1-carboxamide;hydrochloride?
The InChIKey is TWNYOAUCGVFICN-GUTACTQSSA-N. The full InChI is InChI=1S/C25H30F3N7O2.ClH/c1-16(2)30-24(36)34-12-11-21(20(15-34)17-7-5-4-6-8-17)29-14-18-13-19(9-10-22(18)37-3)35-23(25(26,27)28)31-32-33-35;/h4-10,13,16,20-21,29H,11-12,14-15H2,1-3H3,(H,30,36);1H/t20-,21-;/m0./s1.
What are the key properties of (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenyl-N-propan-2-ylpiperidine-1-carboxamide;hydrochloride?
(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenyl-N-propan-2-ylpiperidine-1-carboxamide;hydrochloride has a molecular weight of 554.02 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenyl-N-propan-2-ylpiperidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 57395690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).