(3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-chlorophenyl)methyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-amine

C21H20Cl2F3N3 — CID 59454662

IUPAC(3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-chlorophenyl)methyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-amine
SMILES[C-]#[N+]c1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(CCC(F)(F)F)C2)cc1Cl
InChIInChI=1S/C21H20Cl2F3N3/c1-27-20-7-6-16(12-19(20)23)29(13-15-4-2-3-5-18(15)22)17-8-10-28(14-17)11-9-21(24,25)26/h2-7,12,17H,8-11,13-14H2/t17-/m0/s1
InChIKeyJZUWPRPBUKLUIC-KRWDZBQOSA-N
MW442.31 g/mol
LogP6.58
Rot. Bonds6

About (3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-chlorophenyl)methyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-amine

(3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-chlorophenyl)methyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-amine (PubChem CID 59454662) has the molecular formula C21H20Cl2F3N3 and a molecular weight of 442.31 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-chlorophenyl)methyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-chlorophenyl)methyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-amine
PubChem CID59454662
Molecular FormulaC21H20Cl2F3N3
Molecular Weight442.31 g/mol
Exact Mass441.10
IUPAC Name(3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-chlorophenyl)methyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-amine
SMILES[C-]#[N+]c1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(CCC(F)(F)F)C2)cc1Cl
InChIInChI=1S/C21H20Cl2F3N3/c1-27-20-7-6-16(12-19(20)23)29(13-15-4-2-3-5-18(15)22)17-8-10-28(14-17)11-9-21(24,25)26/h2-7,12,17H,8-11,13-14H2/t17-/m0/s1
InChIKeyJZUWPRPBUKLUIC-KRWDZBQOSA-N
XLogP6.58
TPSA10.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.31
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-chlorophenyl)methyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-chlorophenyl)methyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-amine (CID 59454662) is (3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-chlorophenyl)methyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-chlorophenyl)methyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-chlorophenyl)methyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-amine is [C-]#[N+]c1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(CCC(F)(F)F)C2)cc1Cl.
What is the InChIKey of (3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-chlorophenyl)methyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-amine?
The InChIKey is JZUWPRPBUKLUIC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20Cl2F3N3/c1-27-20-7-6-16(12-19(20)23)29(13-15-4-2-3-5-18(15)22)17-8-10-28(14-17)11-9-21(24,25)26/h2-7,12,17H,8-11,13-14H2/t17-/m0/s1.
What are the key properties of (3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-chlorophenyl)methyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-amine?
(3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-chlorophenyl)methyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-amine has a molecular weight of 442.31 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-chlorophenyl)methyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-amine is sourced from PubChem (CID 59454662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).