(3S)-N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine

C14H22F3N3S — CID 97055460

IUPAC(3S)-N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
SMILESCCc1nc(CCN[C@H]2CCN(CC(F)(F)F)C2)sc1C
InChIInChI=1S/C14H22F3N3S/c1-3-12-10(2)21-13(19-12)4-6-18-11-5-7-20(8-11)9-14(15,16)17/h11,18H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyBBHQJCYQIUBNHW-NSHDSACASA-N
MW321.41 g/mol
LogP2.78
Rot. Bonds6

About (3S)-N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine

(3S)-N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine (PubChem CID 97055460) has the molecular formula C14H22F3N3S and a molecular weight of 321.41 g/mol. Its IUPAC name is (3S)-N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
PubChem CID97055460
Molecular FormulaC14H22F3N3S
Molecular Weight321.41 g/mol
Exact Mass321.15
IUPAC Name(3S)-N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
SMILESCCc1nc(CCN[C@H]2CCN(CC(F)(F)F)C2)sc1C
InChIInChI=1S/C14H22F3N3S/c1-3-12-10(2)21-13(19-12)4-6-18-11-5-7-20(8-11)9-14(15,16)17/h11,18H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyBBHQJCYQIUBNHW-NSHDSACASA-N
XLogP2.78
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine (CID 97055460) is (3S)-N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine is CCc1nc(CCN[C@H]2CCN(CC(F)(F)F)C2)sc1C.
What is the InChIKey of (3S)-N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The InChIKey is BBHQJCYQIUBNHW-NSHDSACASA-N. The full InChI is InChI=1S/C14H22F3N3S/c1-3-12-10(2)21-13(19-12)4-6-18-11-5-7-20(8-11)9-14(15,16)17/h11,18H,3-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
(3S)-N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine has a molecular weight of 321.41 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine is sourced from PubChem (CID 97055460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).