N,N-bis[[4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]phenyl]methyl]pyrrolidin-3-amine

C38H40F4N4 — CID 170561866

IUPACN,N-bis[[4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]phenyl]methyl]pyrrolidin-3-amine
SMILESFc1ccc([C@@H]2C[C@H]2NCc2ccc(CN(Cc3ccc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)cc3)C3CCNC3)cc2)cc1F
InChIInChI=1S/C38H40F4N4/c39-33-11-9-28(15-35(33)41)31-17-37(31)44-19-24-1-5-26(6-2-24)22-46(30-13-14-43-21-30)23-27-7-3-25(4-8-27)20-45-38-18-32(38)29-10-12-34(40)36(42)16-29/h1-12,15-16,30-32,37-38,43-45H,13-14,17-23H2/t30?,31-,32-,37+,38+/m0/s1
InChIKeyQELADZSASCBWBN-BPNYYBBCSA-N
MW628.76 g/mol
LogP6.90
Rot. Bonds13

About N,N-bis[[4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]phenyl]methyl]pyrrolidin-3-amine

N,N-bis[[4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]phenyl]methyl]pyrrolidin-3-amine (PubChem CID 170561866) has the molecular formula C38H40F4N4 and a molecular weight of 628.76 g/mol. Its IUPAC name is N,N-bis[[4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]phenyl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN,N-bis[[4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]phenyl]methyl]pyrrolidin-3-amine
PubChem CID170561866
Molecular FormulaC38H40F4N4
Molecular Weight628.76 g/mol
Exact Mass628.32
IUPAC NameN,N-bis[[4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]phenyl]methyl]pyrrolidin-3-amine
SMILESFc1ccc([C@@H]2C[C@H]2NCc2ccc(CN(Cc3ccc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)cc3)C3CCNC3)cc2)cc1F
InChIInChI=1S/C38H40F4N4/c39-33-11-9-28(15-35(33)41)31-17-37(31)44-19-24-1-5-26(6-2-24)22-46(30-13-14-43-21-30)23-27-7-3-25(4-8-27)20-45-38-18-32(38)29-10-12-34(40)36(42)16-29/h1-12,15-16,30-32,37-38,43-45H,13-14,17-23H2/t30?,31-,32-,37+,38+/m0/s1
InChIKeyQELADZSASCBWBN-BPNYYBBCSA-N
XLogP6.90
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N,N-bis[[4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]phenyl]methyl]pyrrolidin-3-amine with MolForge

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride
CID 119921462
(3S,4R)-N-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine
CID 67249530
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[4-[[furan-2-ylmethyl(prop-2-ynyl)amino]methyl]phenyl]methyl]cyclopropan-1-amine;dihydrochloride
CID 170561850
N-ethyl-N-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-3-amine
CID 55244427
N-[2-(3,4-difluorophenyl)ethyl]-N-methylpyrrolidin-3-amine
CID 115119108
2-(3,4-difluorophenyl)-N-methylcyclopropan-1-amine
CID 22736783
N-[(3,4-difluorophenyl)methyl]azepan-4-amine
CID 103981875
trans-(1R,2S)-N-[(4-fluorophenyl)methyl]-2-phenylcyclopropan-1-amine
CID 46869734
N-benzyl-2-(4-fluorophenyl)cyclopropan-1-amine
CID 90204582
N-[(4-bromo-3-fluorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 81436109
4-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenol
CID 63299452
N-[(3,4-difluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine
CID 115210742

Frequently Asked Questions

What is the IUPAC name of N,N-bis[[4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]phenyl]methyl]pyrrolidin-3-amine?
The IUPAC name of N,N-bis[[4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]phenyl]methyl]pyrrolidin-3-amine (CID 170561866) is N,N-bis[[4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]phenyl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for N,N-bis[[4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]phenyl]methyl]pyrrolidin-3-amine?
The canonical SMILES for N,N-bis[[4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]phenyl]methyl]pyrrolidin-3-amine is Fc1ccc([C@@H]2C[C@H]2NCc2ccc(CN(Cc3ccc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)cc3)C3CCNC3)cc2)cc1F.
What is the InChIKey of N,N-bis[[4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]phenyl]methyl]pyrrolidin-3-amine?
The InChIKey is QELADZSASCBWBN-BPNYYBBCSA-N. The full InChI is InChI=1S/C38H40F4N4/c39-33-11-9-28(15-35(33)41)31-17-37(31)44-19-24-1-5-26(6-2-24)22-46(30-13-14-43-21-30)23-27-7-3-25(4-8-27)20-45-38-18-32(38)29-10-12-34(40)36(42)16-29/h1-12,15-16,30-32,37-38,43-45H,13-14,17-23H2/t30?,31-,32-,37+,38+/m0/s1.
What are the key properties of N,N-bis[[4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]phenyl]methyl]pyrrolidin-3-amine?
N,N-bis[[4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]phenyl]methyl]pyrrolidin-3-amine has a molecular weight of 628.76 g/mol, XLogP of 6.90, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[[4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]phenyl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 170561866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).