benzyl N-[[(3S)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]carbamate

C17H18F3N3O2S — CID 164860315

IUPACbenzyl N-[[(3S)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]carbamate
SMILESO=C(NC[C@@H]1CNCC1c1nc(C(F)(F)F)cs1)OCc1ccccc1
InChIInChI=1S/C17H18F3N3O2S/c18-17(19,20)14-10-26-15(23-14)13-8-21-6-12(13)7-22-16(24)25-9-11-4-2-1-3-5-11/h1-5,10,12-13,21H,6-9H2,(H,22,24)/t12-,13?/m0/s1
InChIKeyXWGUKLJKFZXQJY-UEWDXFNNSA-N
MW385.41 g/mol
LogP3.39
Rot. Bonds5

About benzyl N-[[(3S)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]carbamate

benzyl N-[[(3S)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 164860315) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is benzyl N-[[(3S)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(3S)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID164860315
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC Namebenzyl N-[[(3S)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]carbamate
SMILESO=C(NC[C@@H]1CNCC1c1nc(C(F)(F)F)cs1)OCc1ccccc1
InChIInChI=1S/C17H18F3N3O2S/c18-17(19,20)14-10-26-15(23-14)13-8-21-6-12(13)7-22-16(24)25-9-11-4-2-1-3-5-11/h1-5,10,12-13,21H,6-9H2,(H,22,24)/t12-,13?/m0/s1
InChIKeyXWGUKLJKFZXQJY-UEWDXFNNSA-N
XLogP3.39
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[[(3S,4R)-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl]carbamate
CID 164860831
benzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate
CID 131116805
benzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate
CID 124634254
benzyl N-[[(3R)-4-nitrosopyrrolidin-3-yl]methyl]carbamate
CID 91332106
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride
CID 168885230
benzyl N-[(2-pyrimidin-5-ylcyclopropyl)methyl]carbamate
CID 118512746
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
benzyl N-[[(1S,2S)-2-(2-fluorophenyl)cyclopropyl]methyl]carbamate
CID 90226069
benzyl N-(oxetan-3-ylmethyl)carbamate
CID 155920910
benzyl N-[[(3R)-4,4-difluoropiperidin-3-yl]methyl]carbamate
CID 124671693
benzyl N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]carbamate
CID 70733572

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(3S)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(3S)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]carbamate (CID 164860315) is benzyl N-[[(3S)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(3S)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(3S)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]carbamate is O=C(NC[C@@H]1CNCC1c1nc(C(F)(F)F)cs1)OCc1ccccc1.
What is the InChIKey of benzyl N-[[(3S)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is XWGUKLJKFZXQJY-UEWDXFNNSA-N. The full InChI is InChI=1S/C17H18F3N3O2S/c18-17(19,20)14-10-26-15(23-14)13-8-21-6-12(13)7-22-16(24)25-9-11-4-2-1-3-5-11/h1-5,10,12-13,21H,6-9H2,(H,22,24)/t12-,13?/m0/s1.
What are the key properties of benzyl N-[[(3S)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]carbamate?
benzyl N-[[(3S)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 385.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(3S)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 164860315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).