1-[4-[nitroso-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C23H28F3N7O2 — CID 176970026

IUPAC1-[4-[nitroso-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=NN(c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1)N1CCC[C@H]1CN1CCNCC1
InChIInChI=1S/C23H28F3N7O2/c24-23(25,26)17-3-5-18(6-4-17)28-22(34)29-19-7-9-20(10-8-19)33(30-35)32-13-1-2-21(32)16-31-14-11-27-12-15-31/h3-10,21,27H,1-2,11-16H2,(H2,28,29,34)/t21-/m0/s1
InChIKeyKSHPHPIIFXKKPK-NRFANRHFSA-N
MW491.52 g/mol
LogP4.12
Rot. Bonds7

About 1-[4-[nitroso-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-[nitroso-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 176970026) has the molecular formula C23H28F3N7O2 and a molecular weight of 491.52 g/mol. Its IUPAC name is 1-[4-[nitroso-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[nitroso-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID176970026
Molecular FormulaC23H28F3N7O2
Molecular Weight491.52 g/mol
Exact Mass491.23
IUPAC Name1-[4-[nitroso-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=NN(c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1)N1CCC[C@H]1CN1CCNCC1
InChIInChI=1S/C23H28F3N7O2/c24-23(25,26)17-3-5-18(6-4-17)28-22(34)29-19-7-9-20(10-8-19)33(30-35)32-13-1-2-21(32)16-31-14-11-27-12-15-31/h3-10,21,27H,1-2,11-16H2,(H2,28,29,34)/t21-/m0/s1
InChIKeyKSHPHPIIFXKKPK-NRFANRHFSA-N
XLogP4.12
TPSA92.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 178107657
1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 107172652
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 78942782
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide
CID 97444411
1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 66935505
(3R)-3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 51944575
4-[(1-methylpiperidin-3-yl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 11581776
[1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
CID 135125504
1-(2-aminocyclopentyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63251608
piperidin-3-ylmethyl N-[4-(trifluoromethyl)phenyl]carbamate
CID 79344499
1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride
CID 129137388
N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 11701623

Frequently Asked Questions

What is the IUPAC name of 1-[4-[nitroso-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[nitroso-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 176970026) is 1-[4-[nitroso-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[nitroso-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[nitroso-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=NN(c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1)N1CCC[C@H]1CN1CCNCC1.
What is the InChIKey of 1-[4-[nitroso-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is KSHPHPIIFXKKPK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28F3N7O2/c24-23(25,26)17-3-5-18(6-4-17)28-22(34)29-19-7-9-20(10-8-19)33(30-35)32-13-1-2-21(32)16-31-14-11-27-12-15-31/h3-10,21,27H,1-2,11-16H2,(H2,28,29,34)/t21-/m0/s1.
What are the key properties of 1-[4-[nitroso-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-[nitroso-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 491.52 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[nitroso-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 176970026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).