(3S)-N-[(1R)-1-(4-fluoro-2-methoxyphenyl)ethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]cyclopentan-1-amine

C21H24FN5O — CID 70824860

IUPAC(3S)-N-[(1R)-1-(4-fluoro-2-methoxyphenyl)ethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]cyclopentan-1-amine
SMILESCOc1cc(F)ccc1[C@@H](C)NC1CC[C@H](c2ccc(-c3nn[nH]n3)cc2)C1
InChIInChI=1S/C21H24FN5O/c1-13(19-10-8-17(22)12-20(19)28-2)23-18-9-7-16(11-18)14-3-5-15(6-4-14)21-24-26-27-25-21/h3-6,8,10,12-13,16,18,23H,7,9,11H2,1-2H3,(H,24,25,26,27)/t13-,16+,18?/m1/s1
InChIKeyUAOCMFYHZIVPRK-YDXVHPOTSA-N
MW381.46 g/mol
LogP4.00
Rot. Bonds6

About (3S)-N-[(1R)-1-(4-fluoro-2-methoxyphenyl)ethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]cyclopentan-1-amine

(3S)-N-[(1R)-1-(4-fluoro-2-methoxyphenyl)ethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]cyclopentan-1-amine (PubChem CID 70824860) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(4-fluoro-2-methoxyphenyl)ethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]cyclopentan-1-amine.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(4-fluoro-2-methoxyphenyl)ethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]cyclopentan-1-amine
PubChem CID70824860
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name(3S)-N-[(1R)-1-(4-fluoro-2-methoxyphenyl)ethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]cyclopentan-1-amine
SMILESCOc1cc(F)ccc1[C@@H](C)NC1CC[C@H](c2ccc(-c3nn[nH]n3)cc2)C1
InChIInChI=1S/C21H24FN5O/c1-13(19-10-8-17(22)12-20(19)28-2)23-18-9-7-16(11-18)14-3-5-15(6-4-14)21-24-26-27-25-21/h3-6,8,10,12-13,16,18,23H,7,9,11H2,1-2H3,(H,24,25,26,27)/t13-,16+,18?/m1/s1
InChIKeyUAOCMFYHZIVPRK-YDXVHPOTSA-N
XLogP4.00
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(4-fluoro-2-methoxyphenyl)ethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]cyclopentan-1-amine?
The IUPAC name of (3S)-N-[(1R)-1-(4-fluoro-2-methoxyphenyl)ethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]cyclopentan-1-amine (CID 70824860) is (3S)-N-[(1R)-1-(4-fluoro-2-methoxyphenyl)ethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]cyclopentan-1-amine.
What is the SMILES notation for (3S)-N-[(1R)-1-(4-fluoro-2-methoxyphenyl)ethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]cyclopentan-1-amine?
The canonical SMILES for (3S)-N-[(1R)-1-(4-fluoro-2-methoxyphenyl)ethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]cyclopentan-1-amine is COc1cc(F)ccc1[C@@H](C)NC1CC[C@H](c2ccc(-c3nn[nH]n3)cc2)C1.
What is the InChIKey of (3S)-N-[(1R)-1-(4-fluoro-2-methoxyphenyl)ethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]cyclopentan-1-amine?
The InChIKey is UAOCMFYHZIVPRK-YDXVHPOTSA-N. The full InChI is InChI=1S/C21H24FN5O/c1-13(19-10-8-17(22)12-20(19)28-2)23-18-9-7-16(11-18)14-3-5-15(6-4-14)21-24-26-27-25-21/h3-6,8,10,12-13,16,18,23H,7,9,11H2,1-2H3,(H,24,25,26,27)/t13-,16+,18?/m1/s1.
What are the key properties of (3S)-N-[(1R)-1-(4-fluoro-2-methoxyphenyl)ethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]cyclopentan-1-amine?
(3S)-N-[(1R)-1-(4-fluoro-2-methoxyphenyl)ethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]cyclopentan-1-amine has a molecular weight of 381.46 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(4-fluoro-2-methoxyphenyl)ethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]cyclopentan-1-amine is sourced from PubChem (CID 70824860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).