(3R,4S)-4-[[(1R)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylic acid

C23H25F3N6O3 — CID 69350817

IUPAC(3R,4S)-4-[[(1R)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylic acid
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1[C@@H](C)N[C@H]1CCN(C(=O)O)C[C@H]1c1ccccc1
InChIInChI=1S/C23H25F3N6O3/c1-14(27-19-10-11-31(22(33)34)13-18(19)15-6-4-3-5-7-15)17-12-16(8-9-20(17)35-2)32-21(23(24,25)26)28-29-30-32/h3-9,12,14,18-19,27H,10-11,13H2,1-2H3,(H,33,34)/t14-,18+,19+/m1/s1
InChIKeyPWZWERYICHMRTK-CCKFTAQKSA-N
MW490.49 g/mol
LogP3.88
Rot. Bonds6

About (3R,4S)-4-[[(1R)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylic acid

(3R,4S)-4-[[(1R)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylic acid (PubChem CID 69350817) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is (3R,4S)-4-[[(1R)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[[(1R)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylic acid
PubChem CID69350817
Molecular FormulaC23H25F3N6O3
Molecular Weight490.49 g/mol
Exact Mass490.19
IUPAC Name(3R,4S)-4-[[(1R)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylic acid
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1[C@@H](C)N[C@H]1CCN(C(=O)O)C[C@H]1c1ccccc1
InChIInChI=1S/C23H25F3N6O3/c1-14(27-19-10-11-31(22(33)34)13-18(19)15-6-4-3-5-7-15)17-12-16(8-9-20(17)35-2)32-21(23(24,25)26)28-29-30-32/h3-9,12,14,18-19,27H,10-11,13H2,1-2H3,(H,33,34)/t14-,18+,19+/m1/s1
InChIKeyPWZWERYICHMRTK-CCKFTAQKSA-N
XLogP3.88
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[(1R)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-4-[[(1R)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylic acid (CID 69350817) is (3R,4S)-4-[[(1R)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[[(1R)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[[(1R)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylic acid is COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@@H](C)N[C@H]1CCN(C(=O)O)C[C@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-4-[[(1R)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylic acid?
The InChIKey is PWZWERYICHMRTK-CCKFTAQKSA-N. The full InChI is InChI=1S/C23H25F3N6O3/c1-14(27-19-10-11-31(22(33)34)13-18(19)15-6-4-3-5-7-15)17-12-16(8-9-20(17)35-2)32-21(23(24,25)26)28-29-30-32/h3-9,12,14,18-19,27H,10-11,13H2,1-2H3,(H,33,34)/t14-,18+,19+/m1/s1.
What are the key properties of (3R,4S)-4-[[(1R)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylic acid?
(3R,4S)-4-[[(1R)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylic acid has a molecular weight of 490.49 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[(1R)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylic acid is sourced from PubChem (CID 69350817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).