(3S)-3-[[4-(carbamoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid

C19H20F3N5O4 — CID 150387818

IUPAC(3S)-3-[[4-(carbamoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid
SMILESNC(=O)Nc1cn(-c2ccc(C(F)(F)F)cc2)cc1C(=O)N[C@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C19H20F3N5O4/c20-19(21,22)11-3-5-13(6-4-11)27-9-14(15(10-27)25-17(23)29)16(28)24-12-2-1-7-26(8-12)18(30)31/h3-6,9-10,12H,1-2,7-8H2,(H,24,28)(H,30,31)(H3,23,25,29)/t12-/m0/s1
InChIKeyHBBJADDZWBXVBL-LBPRGKRZSA-N
MW439.39 g/mol
LogP2.86
Rot. Bonds4

About (3S)-3-[[4-(carbamoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid

(3S)-3-[[4-(carbamoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 150387818) has the molecular formula C19H20F3N5O4 and a molecular weight of 439.39 g/mol. Its IUPAC name is (3S)-3-[[4-(carbamoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[4-(carbamoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID150387818
Molecular FormulaC19H20F3N5O4
Molecular Weight439.39 g/mol
Exact Mass439.15
IUPAC Name(3S)-3-[[4-(carbamoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid
SMILESNC(=O)Nc1cn(-c2ccc(C(F)(F)F)cc2)cc1C(=O)N[C@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C19H20F3N5O4/c20-19(21,22)11-3-5-13(6-4-11)27-9-14(15(10-27)25-17(23)29)16(28)24-12-2-1-7-26(8-12)18(30)31/h3-6,9-10,12H,1-2,7-8H2,(H,24,28)(H,30,31)(H3,23,25,29)/t12-/m0/s1
InChIKeyHBBJADDZWBXVBL-LBPRGKRZSA-N
XLogP2.86
TPSA129.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[4-(carbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
CID 67030764
3-[[4-(2-fluoroethylcarbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid
CID 87242999
3-[(4-iodobenzoyl)amino]piperidine-1-carboxylic acid
CID 69078497
4-(carbamoylamino)-1-[3-chloro-4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
CID 89461119
N-[1-(5-bromo-2-fluorobenzoyl)piperidin-3-yl]-4-(trifluoromethyl)benzamide
CID 166358062
N-[(3S)-1-acetylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 124508544
(3R)-3-[4-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid
CID 175134415
N-[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 126780268
(3R)-3-[[2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 68959524
2-pyridin-2-yl-N-[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetamide
CID 58834511
3-hydrazinylpiperidine-1-carboxylic acid
CID 126736285
3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylic acid
CID 69360185

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(carbamoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[4-(carbamoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid (CID 150387818) is (3S)-3-[[4-(carbamoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[4-(carbamoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[4-(carbamoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid is NC(=O)Nc1cn(-c2ccc(C(F)(F)F)cc2)cc1C(=O)N[C@H]1CCCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-[[4-(carbamoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is HBBJADDZWBXVBL-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20F3N5O4/c20-19(21,22)11-3-5-13(6-4-11)27-9-14(15(10-27)25-17(23)29)16(28)24-12-2-1-7-26(8-12)18(30)31/h3-6,9-10,12H,1-2,7-8H2,(H,24,28)(H,30,31)(H3,23,25,29)/t12-/m0/s1.
What are the key properties of (3S)-3-[[4-(carbamoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid?
(3S)-3-[[4-(carbamoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 439.39 g/mol, XLogP of 2.86, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(carbamoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 150387818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).