N-[1-[2-(4-carbamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate

C17H16F3N6O3- — CID 21080320

IUPACN-[1-[2-(4-carbamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCC(NC(=O)[O-])C3)n2)cc1
InChIInChI=1S/C17H17F3N6O3/c18-17(19,20)12-7-22-15(23-10-3-1-9(2-4-10)13(21)27)25-14(12)26-6-5-11(8-26)24-16(28)29/h1-4,7,11,24H,5-6,8H2,(H2,21,27)(H,28,29)(H,22,23,25)/p-1
InChIKeyQFHTWPZBKUHABG-UHFFFAOYSA-M
MW409.35 g/mol
LogP0.85
Rot. Bonds5

About N-[1-[2-(4-carbamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate

N-[1-[2-(4-carbamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 21080320) has the molecular formula C17H16F3N6O3- and a molecular weight of 409.35 g/mol. Its IUPAC name is N-[1-[2-(4-carbamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound NameN-[1-[2-(4-carbamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID21080320
Molecular FormulaC17H16F3N6O3-
Molecular Weight409.35 g/mol
Exact Mass409.12
IUPAC NameN-[1-[2-(4-carbamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCC(NC(=O)[O-])C3)n2)cc1
InChIInChI=1S/C17H17F3N6O3/c18-17(19,20)12-7-22-15(23-10-3-1-9(2-4-10)13(21)27)25-14(12)26-6-5-11(8-26)24-16(28)29/h1-4,7,11,24H,5-6,8H2,(H2,21,27)(H,28,29)(H,22,23,25)/p-1
InChIKeyQFHTWPZBKUHABG-UHFFFAOYSA-M
XLogP0.85
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 165402838
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876
4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 175343864
4-tert-butyl-N-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]benzamide
CID 135370188
N-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide
CID 118977285
tert-butyl N-[1-[4-[[4-(2-cyanomorpholin-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate
CID 165402867
4-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 21081128
tert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate
CID 86675723
(3R)-1-[4-[[4-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol
CID 165402834
N-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170953905
N-[(3R)-1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118977339
N-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118977340

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-carbamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of N-[1-[2-(4-carbamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (CID 21080320) is N-[1-[2-(4-carbamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for N-[1-[2-(4-carbamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for N-[1-[2-(4-carbamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCC(NC(=O)[O-])C3)n2)cc1.
What is the InChIKey of N-[1-[2-(4-carbamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is QFHTWPZBKUHABG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17F3N6O3/c18-17(19,20)12-7-22-15(23-10-3-1-9(2-4-10)13(21)27)25-14(12)26-6-5-11(8-26)24-16(28)29/h1-4,7,11,24H,5-6,8H2,(H2,21,27)(H,28,29)(H,22,23,25)/p-1.
What are the key properties of N-[1-[2-(4-carbamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
N-[1-[2-(4-carbamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 409.35 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-carbamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 21080320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).