2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[(S)-cyclopentyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine

C26H30F9N5O — CID 143539116

IUPAC2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[(S)-cyclopentyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCO[C@H](c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)C1CCCC1
InChIInChI=1S/C26H30F9N5O/c1-39(37)38-23(36)40(13-15-9-19(25(30,31)32)12-20(10-15)26(33,34)35)14-17-11-18(24(27,28)29)7-8-21(17)22(41-2)16-5-3-4-6-16/h7-12,16,22H,3-6,13-14,37H2,1-2H3,(H2,36,38)/t22-/m0/s1
InChIKeyFGTZBGBVPXZYGN-QFIPXVFZSA-N
MW599.54 g/mol
LogP6.66
Rot. Bonds8

About 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[(S)-cyclopentyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[(S)-cyclopentyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 143539116) has the molecular formula C26H30F9N5O and a molecular weight of 599.54 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[(S)-cyclopentyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[(S)-cyclopentyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID143539116
Molecular FormulaC26H30F9N5O
Molecular Weight599.54 g/mol
Exact Mass599.23
IUPAC Name2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[(S)-cyclopentyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCO[C@H](c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)C1CCCC1
InChIInChI=1S/C26H30F9N5O/c1-39(37)38-23(36)40(13-15-9-19(25(30,31)32)12-20(10-15)26(33,34)35)14-17-11-18(24(27,28)29)7-8-21(17)22(41-2)16-5-3-4-6-16/h7-12,16,22H,3-6,13-14,37H2,1-2H3,(H2,36,38)/t22-/m0/s1
InChIKeyFGTZBGBVPXZYGN-QFIPXVFZSA-N
XLogP6.66
TPSA80.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.54
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[(S)-cyclopentyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[(S)-cyclopentyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine (CID 143539116) is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[(S)-cyclopentyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[(S)-cyclopentyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[(S)-cyclopentyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine is CO[C@H](c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)C1CCCC1.
What is the InChIKey of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[(S)-cyclopentyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is FGTZBGBVPXZYGN-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30F9N5O/c1-39(37)38-23(36)40(13-15-9-19(25(30,31)32)12-20(10-15)26(33,34)35)14-17-11-18(24(27,28)29)7-8-21(17)22(41-2)16-5-3-4-6-16/h7-12,16,22H,3-6,13-14,37H2,1-2H3,(H2,36,38)/t22-/m0/s1.
What are the key properties of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[(S)-cyclopentyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?
2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[(S)-cyclopentyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 599.54 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[(S)-cyclopentyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 143539116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).