(3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C14H15F3N6O — CID 120923221

IUPAC(3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(-n2nnnc2N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)cc1
InChIInChI=1S/C14H15F3N6O/c1-8-2-4-9(5-3-8)23-13(19-20-21-23)22-6-10(12(18)24)11(7-22)14(15,16)17/h2-5,10-11H,6-7H2,1H3,(H2,18,24)/t10-,11-/m1/s1
InChIKeyBDGDFSCSJKPYPR-GHMZBOCLSA-N
MW340.31 g/mol
LogP1.07
Rot. Bonds3

About (3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120923221) has the molecular formula C14H15F3N6O and a molecular weight of 340.31 g/mol. Its IUPAC name is (3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120923221
Molecular FormulaC14H15F3N6O
Molecular Weight340.31 g/mol
Exact Mass340.13
IUPAC Name(3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(-n2nnnc2N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)cc1
InChIInChI=1S/C14H15F3N6O/c1-8-2-4-9(5-3-8)23-13(19-20-21-23)22-6-10(12(18)24)11(7-22)14(15,16)17/h2-5,10-11H,6-7H2,1H3,(H2,18,24)/t10-,11-/m1/s1
InChIKeyBDGDFSCSJKPYPR-GHMZBOCLSA-N
XLogP1.07
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120923221) is (3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is Cc1ccc(-n2nnnc2N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)cc1.
What is the InChIKey of (3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is BDGDFSCSJKPYPR-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H15F3N6O/c1-8-2-4-9(5-3-8)23-13(19-20-21-23)22-6-10(12(18)24)11(7-22)14(15,16)17/h2-5,10-11H,6-7H2,1H3,(H2,18,24)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 340.31 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120923221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).